N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-5-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 481702
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(ncnc1)NCC1CN(CCOC1)C)C(C)C
• Canonical SMILES: CN1CCOCC(C1)CNc1ncncc1C(C)C
• InChI: InChI=1S/C14H24N4O/c1-11(2)13-7-15-10-17-14(13)16-6-12-8-18(3)4-5-19-9-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: NRVWZSRZNCNULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-5-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 5-isopropyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine
• 别名: 5-isopropyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.792921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.538651
• LogD (pH = 7.4): 0.36642337
• Log P: 1.2159102
• 摩尔折射率: 79.0714 cm^3
• 极化性: 29.501484 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.19
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4